[gmx-users] dipole moment of a molecule
dommert at icp.uni-stuttgart.de
Sat May 19 13:49:01 CEST 2012
On Fri, 2012-05-18 at 09:49 -0700, Milinda Samaraweera wrote:
> Hi Guys
> Could you please explain to me how to use the g_dipole method to
> calculate the dipole moment of a Solute in a solvent.
there has just recently been a discussion on this mailing list. Actually
you need just an indexfile that contains a group with the solute atoms.
Then you just have to choose this group when you execute g_dipoles.
However, you have to check the force field, how the partial charges have
been parametrised in order to consider the correct electronic
polarization. Furthermore, if the solute is charged, there is no unique
dipole moment defined, because it will depend on the choice of the
origin. In g_dipoles, the COM is chosen as the reference system, if a
molecule is charged.
> Thanks alot
> Milinda Samaraweera
> University of Connecticut
> Department of Chemistry
> 55 N Eagleville road
> unit 3060
> Storrs CT
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Dipl. - Phys.
Institute for Computational Physics
EMail: dommert at icp.uni-stuttgart.de
Tel.: +49 - (0)711 - 68563613
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